General Information of the Compound
| Compound ID |
CP0460040
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| Compound Name |
[(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
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| Structure |
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| Formula |
C33H38O13
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| Molecular Weight |
642.654
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| Canonical SMILES |
CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccoc1
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| InChI |
InChI=1S/C33H38O13/c1-18(34)41-17-32-25(44-29(38)22-12-13-40-16-22)14-23-26(45-28(37)21-10-8-7-9-11-21)33(32,46-30(23,4)5)31(6,39)15-24(42-19(2)35)27(32)43-20(3)36/h7-13,16,23-27,39H,14-15,17H2,1-6H3/t23-,24+,25+,26-,27+,31+,32-,33+/m1/s1
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| InChIKey |
ZOEKVOBAKUWQID-IAXXPUDGSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound